4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde

C62H93ClF3N21O5 — CID 158914021

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCCC2CNCC21.Cc1nn(C)cc1-c1cc(Cl)nc(N)n1.Cc1nn(C)cc1-c1cc(N2CC3CCCN(C(=O)OC(C)(C)C)C3C2)nc(N)n1.Cc1nn(C)cc1-c1cc(N2CC3CCCNC3C2)nc(N)n1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C21H31N7O2.C16H23N7.C12H22N2O2.C9H10ClN5.C2HF3O.C2H6/c1-13-15(11-26(5)25-13)16-9-18(24-19(22)23-16)27-10-14-7-6-8-28(17(14)12-27)20(29)30-21(2,3)4;1-10-12(8-22(2)21-10)13-6-15(20-16(17)19-13)23-7-11-4-3-5-18-14(11)9-23;1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-5-6(4-15(2)14-5)7-3-8(10)13-9(11)12-7;3-2(4,5)1-6;1-2/h9,11,14,17H,6-8,10,12H2,1-5H3,(H2,22,23,24);6,8,11,14,18H,3-5,7,9H2,1-2H3,(H2,17,19,20);9-10,13H,4-8H2,1-3H3;3-4H,1-2H3,(H2,11,12,13);1H;1-2H3/i;;;;;1D
InChIKeyJGZRSUPDEFBZMA-WTMQMJMGSA-N
MW1306.02 g/mol
LogP8.36
Rot. Bonds5

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 158914021) has the molecular formula C62H93ClF3N21O5 and a molecular weight of 1306.02 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID158914021
Molecular FormulaC62H93ClF3N21O5
Molecular Weight1306.02 g/mol
Exact Mass1304.74
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCCC2CNCC21.Cc1nn(C)cc1-c1cc(Cl)nc(N)n1.Cc1nn(C)cc1-c1cc(N2CC3CCCN(C(=O)OC(C)(C)C)C3C2)nc(N)n1.Cc1nn(C)cc1-c1cc(N2CC3CCCNC3C2)nc(N)n1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C21H31N7O2.C16H23N7.C12H22N2O2.C9H10ClN5.C2HF3O.C2H6/c1-13-15(11-26(5)25-13)16-9-18(24-19(22)23-16)27-10-14-7-6-8-28(17(14)12-27)20(29)30-21(2,3)4;1-10-12(8-22(2)21-10)13-6-15(20-16(17)19-13)23-7-11-4-3-5-18-14(11)9-23;1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-5-6(4-15(2)14-5)7-3-8(10)13-9(11)12-7;3-2(4,5)1-6;1-2/h9,11,14,17H,6-8,10,12H2,1-5H3,(H2,22,23,24);6,8,11,14,18H,3-5,7,9H2,1-2H3,(H2,17,19,20);9-10,13H,4-8H2,1-3H3;3-4H,1-2H3,(H2,11,12,13);1H;1-2H3/i;;;;;1D
InChIKeyJGZRSUPDEFBZMA-WTMQMJMGSA-N
XLogP8.36
TPSA315.55 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds5
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.02
LogP ≤ 58.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

7-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;2-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one;2-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-6-one;7-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;6-chloro-3-[4-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;3-[4-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 157318378
tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(4E)-4-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157707748
tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(4-methylanilino)-6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-N-(4-methylphenyl)-6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-2,4-diamine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;2,2,2-trifluoroacetaldehyde
CID 157919201
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
CID 158123669
2-azabicyclo[2.1.1]hexane;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;dihydrochloride
CID 158335161
tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde
CID 159061376
tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159936782
Tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 160026379
2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;dihydrochloride
CID 160874844
2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride
CID 161134267
1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;dihydrochloride
CID 161656736
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 161821584

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 158914021) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCCC2CNCC21.Cc1nn(C)cc1-c1cc(Cl)nc(N)n1.Cc1nn(C)cc1-c1cc(N2CC3CCCN(C(=O)OC(C)(C)C)C3C2)nc(N)n1.Cc1nn(C)cc1-c1cc(N2CC3CCCNC3C2)nc(N)n1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is JGZRSUPDEFBZMA-WTMQMJMGSA-N. The full InChI is InChI=1S/C21H31N7O2.C16H23N7.C12H22N2O2.C9H10ClN5.C2HF3O.C2H6/c1-13-15(11-26(5)25-13)16-9-18(24-19(22)23-16)27-10-14-7-6-8-28(17(14)12-27)20(29)30-21(2,3)4;1-10-12(8-22(2)21-10)13-6-15(20-16(17)19-13)23-7-11-4-3-5-18-14(11)9-23;1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-5-6(4-15(2)14-5)7-3-8(10)13-9(11)12-7;3-2(4,5)1-6;1-2/h9,11,14,17H,6-8,10,12H2,1-5H3,(H2,22,23,24);6,8,11,14,18H,3-5,7,9H2,1-2H3,(H2,17,19,20);9-10,13H,4-8H2,1-3H3;3-4H,1-2H3,(H2,11,12,13);1H;1-2H3/i;;;;;1D.
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1306.02 g/mol, XLogP of 8.36, 5 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158914021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).